Commit 5c5c5cfd authored by milafternoon's avatar milafternoon
Browse files

extra info in docs 2

parent 2e5dad69

docs/source/input_trajs.rst

+22 −1
Original line number Diff line number Diff line
@@ -19,9 +19,15 @@ Input format 
Each group should be named first (with a colon at the beginning of a line), then a set of paths to trajectory files

belonging to that group should follow.



Trajectories can be followed by temperature (default: 300) and a 0-based index of topology, if

multiple topologies are passed to the main script (if different trajectories correspond to

different systems).



Sample input

------------



Multiple groups:



.. code::



    :group1
@@ -32,3 +38,18 @@ Sample input 
    /home/user/simulations/mysystem/traj1_eq.xtc

    /home/user/simulations/mysystem/traj2_eq.xtc

    /home/user/simulations/mysystem/traj3_eq.xtc



Multiple topologies:



.. code::



    /home/user/simulations/mysystem1/traj1_eq.xtc 300 0

    /home/user/simulations/mysystem1/traj2_eq.xtc 300 0

    /home/user/simulations/mysystem2/traj1_eq.xtc 300 1

    /home/user/simulations/mysystem2/traj2_eq.xtc 300 1



when running the script with:



.. code::



    -p "/path/to/mysystem1/topol.top /path/to/mysystem2/topol.top "